(7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol

C27H54O3 — CID 70401904

IUPAC(7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol
SMILESCCCCCCCCCCCC(CC(O)[C@H](C)CCCCCC)OC1CCCCO1
InChIInChI=1S/C27H54O3/c1-4-6-8-10-11-12-13-14-16-20-25(30-27-21-17-18-22-29-27)23-26(28)24(3)19-15-9-7-5-2/h24-28H,4-23H2,1-3H3/t24-,25?,26?,27?/m1/s1
InChIKeyKJPROQROKRDSPM-GTLRJAPNSA-N
MW426.73 g/mol
LogP8.18
Rot. Bonds20

About (7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol

(7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol (PubChem CID 70401904) has the molecular formula C27H54O3 and a molecular weight of 426.73 g/mol. Its IUPAC name is (7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol.

Molecular Properties

Compound Name(7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol
PubChem CID70401904
Molecular FormulaC27H54O3
Molecular Weight426.73 g/mol
Exact Mass426.41
IUPAC Name(7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol
SMILESCCCCCCCCCCCC(CC(O)[C@H](C)CCCCCC)OC1CCCCO1
InChIInChI=1S/C27H54O3/c1-4-6-8-10-11-12-13-14-16-20-25(30-27-21-17-18-22-29-27)23-26(28)24(3)19-15-9-7-5-2/h24-28H,4-23H2,1-3H3/t24-,25?,26?,27?/m1/s1
InChIKeyKJPROQROKRDSPM-GTLRJAPNSA-N
XLogP8.18
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid
CID 19794768
2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid
CID 14852585
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid
CID 18639601
(5R)-5-(oxan-2-yloxy)undec-1-en-3-ol
CID 11832481
2-[(3R)-octan-3-yl]oxyoxane
CID 145000966
(4R)-4-(oxan-2-yloxy)nonanal
CID 54007361
2-[3-[(2R)-oxan-2-yl]oxyheptanoyl]dodecanoic acid
CID 54308956
(5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid
CID 67855716
(3S)-3-(oxan-2-yloxy)hexan-1-ol
CID 67829431
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
2-[(E,4R)-dodec-2-en-4-yl]oxyoxane
CID 102392946

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol?
The IUPAC name of (7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol (CID 70401904) is (7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol.
What is the SMILES notation for (7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol?
The canonical SMILES for (7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol is CCCCCCCCCCCC(CC(O)[C@H](C)CCCCCC)OC1CCCCO1.
What is the InChIKey of (7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol?
The InChIKey is KJPROQROKRDSPM-GTLRJAPNSA-N. The full InChI is InChI=1S/C27H54O3/c1-4-6-8-10-11-12-13-14-16-20-25(30-27-21-17-18-22-29-27)23-26(28)24(3)19-15-9-7-5-2/h24-28H,4-23H2,1-3H3/t24-,25?,26?,27?/m1/s1.
What are the key properties of (7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol?
(7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol has a molecular weight of 426.73 g/mol, XLogP of 8.18, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol is sourced from PubChem (CID 70401904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).